Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface

Authors : M Oluş ÖZBEK

Pages : 297-307

Doi:10.16984/saufenbilder.795798

View : 50 | Download : 12

Publication Date : 2021-04-15

Article Type : Research Paper

Abstract :This work investigates the CO adsorption on the metallic Cuinsert ignore into journalissuearticles values(100); surface using periodic DFT computations. CO adsorption was studied at varying coverages from 1/16 ML to 1/1 ML for a combination of adsorption positions insert ignore into journalissuearticles values(4-fold, bridge and top);. The results showed that adsorption energies are coverage dependent, however, not enough to identify the adsorption site and coverage. However, C-O stretching frequencies are almost unique for studied coverage and adsorption positions. CO adsorption energy changes between -250 kJ/mol to +21 kJ/mol; similarly, the vibrations’ range in the 1702 cm-1 to 2110 cm-1 interval, within the studied coverage and adsorption positions. Nevertheless, under the saturation coverage insert ignore into journalissuearticles values(θCO ≈ 0.55ML); the preferable adsorption site is the on-top position identified with a C-O stretching frequency around ~2100 cm-1 and with ~117 kJ/mol adsorption energy.
Keywords : DFT, Carbon monoxide, copper, adsoorption, vibration

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